Molecule card · MolClass #18352
1147108
1147108: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 18352
- InChIKey
- SWFVWROOFHMFAB-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCOc1nc(nc2c3ccccc3(oc12))c4ccccc4
- Standard InChI
- InChI=1S/C20H19N3O2/c1-23(2)12-13-24-20-18-17(15-10-6-7-11-16(15)25-18)21-19(22-20)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
- Stored Murcko scaffold
- n1cc2oc3ccccc3c2nc1-c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 26663108#30632
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.742
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1147108